title: Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer.
abstract: We report full-dimensional, ab initio potential energy and dipole moment surfaces, denoted PES and DMS, respectively, for arbitrary numbers of water monomers. The PES is a sum of 1-, 2-, and 3-body potentials which can also be augmented by semiempirical long-range higher-body interactions. The 1-body potential is a spectroscopically accurate monomer potential, and the 2- and 3-body potentials are permutationally invariant fits to tens of thousands of CCSD(T)/aug-cc-pVTZ and MP2/aug-cc-pVTZ electronic energies, respectively. The DMS is a sum of 1- and 2-body DMS, which are covariant fits to tens of thousands MP2/aug-cc-pVTZ dipole moment data. We present the details of these new 2- and 3-body potentials and then extensive applications and tests of this PES are made to the structures, classical binding energies, and harmonic frequencies of water clusters up to the 22-mer. In addition, we report the dipole moment for these clusters at various minima and compare the results against available and new ab initio calculations.
authors.affiliation: Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA.
authors.forename: Yimin
authors.initials: Y
authors.lastname: Wang
authors.forename: Xinchuan
authors.initials: X
authors.lastname: Huang
authors.forename: Benjamin C
authors.initials: BC
authors.lastname: Shepler
authors.forename: Bastiaan J
authors.initials: BJ
authors.lastname: Braams
authors.forename: Joel M
authors.initials: JM
authors.lastname: Bowman
mesh_terms: D011789:Quantum Theory; D013499:Surface Properties; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water